4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide

C20H32N6O — CID 126430293

IUPAC4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(C2C3CC4CC(C3)CC2C4)CC1)c1nncn1C
InChIInChI=1S/C20H32N6O/c1-13(19-23-21-12-24(19)2)22-20(27)26-5-3-25(4-6-26)18-16-8-14-7-15(10-16)11-17(18)9-14/h12-18H,3-11H2,1-2H3,(H,22,27)/t13-,14?,15?,16?,17?,18?/m0/s1
InChIKeyPFHOCSNOKPGMBT-CXTNYUCXSA-N
MW372.52 g/mol
LogP2.03
Rot. Bonds3

About 4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide

4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide (PubChem CID 126430293) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
PubChem CID126430293
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(C2C3CC4CC(C3)CC2C4)CC1)c1nncn1C
InChIInChI=1S/C20H32N6O/c1-13(19-23-21-12-24(19)2)22-20(27)26-5-3-25(4-6-26)18-16-8-14-7-15(10-16)11-17(18)9-14/h12-18H,3-11H2,1-2H3,(H,22,27)/t13-,14?,15?,16?,17?,18?/m0/s1
InChIKeyPFHOCSNOKPGMBT-CXTNYUCXSA-N
XLogP2.03
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide with MolForge

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Related Compounds

4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 97089842
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiomorpholine-4-carboxamide
CID 94119922
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 94120064
4-(2-amino-2-oxoethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-1-carboxamide
CID 71892968
N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 94119889
4-(4-methoxyphenyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126890
4-(4-methoxyphenyl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126891
4-[(2-fluorophenyl)methyl]-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 94120086
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 51084695
4-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114390593
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54867814
1-(cyclopentanecarbonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
CID 72878892

Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide (CID 126430293) is 4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(C2C3CC4CC(C3)CC2C4)CC1)c1nncn1C.
What is the InChIKey of 4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide?
The InChIKey is PFHOCSNOKPGMBT-CXTNYUCXSA-N. The full InChI is InChI=1S/C20H32N6O/c1-13(19-23-21-12-24(19)2)22-20(27)26-5-3-25(4-6-26)18-16-8-14-7-15(10-16)11-17(18)9-14/h12-18H,3-11H2,1-2H3,(H,22,27)/t13-,14?,15?,16?,17?,18?/m0/s1.
What are the key properties of 4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide?
4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide has a molecular weight of 372.52 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 126430293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).